HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 19.072 | 5.274 | 27.299 | 90.00 | 90.63 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.409 | 5.254 | 26.329 | 90.00 | 92.11 | 90.00 | -1917.651 eV | 1.37% | Download CIF |
| MACE-OFF | C2/c (15) | 18.433 | 5.189 | 26.889 | 90.00 | 90.09 | 90.00 | -199891.068 kJ/mol | 1.13% | Download CIF |
| UMA Best | C2/c (15) | 18.991 | 5.214 | 27.371 | 90.00 | 90.66 | 90.00 | -1908.305 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.447 | 5.219 | 26.326 | 90.00 | 91.87 | 90.00 | -1917.669 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.480 | 5.179 | 26.939 | 90.00 | 90.70 | 90.00 | -199890.983 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.981 | 5.212 | 27.203 | 90.00 | 90.61 | 90.00 | -1907.974 eV | 0.34% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.